2643a94f79
minor math formatting changes after phone readability testing, and added note box to use tip3 with charmm
2024-01-06 19:49:43 -05:00
9a97906fe5
fixed Trailing whitespaces in rst
2024-01-06 17:29:37 -05:00
0d431f74d2
fixed latex missing $ error and added little bit of negative spaces
2024-01-06 17:22:28 -05:00
8f0c8592a9
updated charmm docs as requested by @akohlmey
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- gathered all tutorial like discussion, equations, and plot for old charmm and new charmmfsw into howto
- added equations and another plot for charmmfsw
- charmmgui 1HVN and 2CV5 examples
2024-01-06 09:01:22 -05:00
404b579396
integrate into manual and add cross-references for CHARMM styles
2024-01-05 18:17:36 -05:00
aa5a4f5f64
Merge branch 'alphataubio-charmmfsw-kk' of https://github.com/alphataubio/lammps-alphataubio into alphataubio-charmmfsw-kk
2024-01-05 17:25:00 -05:00
c7521c44ef
Revert "updated pair_charmm.rst"
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This reverts commit f113ec84be
2024-01-05 17:23:57 -05:00
ac2c852121
integration into documentation
2024-01-05 13:45:40 -05:00
f113ec84be
updated pair_charmm.rst
2024-01-05 11:17:26 -05:00
8090af5649
Merge branch 'develop' into issue3775_fft_kokkos
2024-01-04 21:11:54 -05:00
c6d1cbef5a
Merge branch 'develop' into general-triclinic
2024-01-04 21:10:50 -05:00
094128dd4d
Merge branch 'develop' into patch-8
2024-01-04 21:10:19 -05:00
0e2a065f6b
Merge pull request #4003 from stanmoore1/kk_half_thread
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Thread over neighbors in addition to atoms when using a half neighlist
2024-01-04 21:04:31 -05:00
fd846d539d
Merge branch 'develop' of github.com:lammps/lammps into issue3775_fft_kokkos
2024-01-03 17:57:41 -07:00
9546fd89e5
adjust heading levels
2023-12-23 12:16:53 -05:00
05bbb94345
add graph to show relation between branches and versions of LAMMPS
2023-12-23 12:06:38 -05:00
5d9f384338
recreate graphvis images with graphviz 8.1
2023-12-23 11:58:40 -05:00
bdb0fc6b7a
replace non-ASCII character
2023-12-23 11:35:39 -05:00
0515f07172
whitespace
2023-12-23 03:00:11 -05:00
0822a49cfc
Merge branch 'develop' into collected-small-fixes
2023-12-23 02:45:37 -05:00
35214120ad
Merge pull request #4025 from oywg11/ilp-tmd-update
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Add a new potential file for ilp/tmd
2023-12-22 21:06:27 -05:00
4ea40ed2fd
Merge branch 'ilp-tmd-update' of github.com:oywg11/lammps into collected-small-fixes
2023-12-22 14:45:43 -05:00
8cf958e241
Merge branch 'aip-water-update' of github.com:oywg11/lammps into collected-small-fixes
2023-12-22 14:44:27 -05:00
7cfbe77532
report incompatibility of verlet/split with INTEL package kspace styles
2023-12-22 13:42:56 -05:00
c4124c0995
correct statement about Xeon Phi support
2023-12-22 10:28:45 -05:00
de066bcde0
Merge remote-tracking branch 'lammps/develop' into electrode
2023-12-21 14:13:16 +01:00
b857cd9e39
update the doc file
2023-12-21 11:31:26 +08:00
b58203fc52
update the doc file
2023-12-21 10:44:03 +08:00
86f87e0f7b
Update docs
2023-12-19 10:46:41 -07:00
6c798412b4
fix typo and remove unnecessary quotes
2023-12-18 18:52:42 -05:00
af222711ae
Added text to explain the output of ctest -V a bit more
2023-12-18 15:52:30 -06:00
3237c30117
reorganize the LAMMPS version and development description
2023-12-18 15:48:03 -05:00
cddce67931
Merge branch 'develop' into issue3775_fft_kokkos
2023-12-18 12:14:15 -05:00
a6addbc907
Updated documentation for FFT_KOKKOS_ flags and CMake variable selection
2023-12-18 11:30:56 -05:00
40f27eb7cf
update doc file for ilp/tmd
2023-12-18 17:36:04 +08:00
8dcf980d0a
update doc of ilp/tmd
2023-12-18 16:55:10 +08:00
188e1090e9
add some corrections and clarifications
2023-12-17 20:01:47 -05:00
58ed034d7a
Updated Developer unittest for debugging failed unit tests individually
2023-12-17 15:42:10 -06:00
1f540772af
Merge branch 'develop' into BPM
2023-12-15 15:25:35 -07:00
5358a1b3b1
Merge remote-tracking branch 'github/develop' into collected-small-fixes
2023-12-14 20:16:11 -05:00
df7f3b8dea
Merge pull request #3938 from rbberger/compute_reaxff_bonds_local
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new compute: reaxff/atom
2023-12-14 20:10:52 -05:00
01ab951ff3
Merge pull request #3833 from evoyiatzis/master
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Implementation of analytical expressions for Born matrix of some potentials & inclusion of angle contribution to stress/mop/profile
2023-12-14 20:08:12 -05:00
603837c96c
add versionadded tag
2023-12-14 16:21:04 -05:00
a98ea8c3b2
Merge branch 'develop' into compute_reaxff_bonds_local
2023-12-14 16:16:34 -05:00
b94b9a311d
Merge branch 'develop' into stress_deform
2023-12-14 10:02:46 -07:00
54ff3cf78f
include new platform call in docs
2023-12-14 11:21:09 -05:00
757f28f8bf
correct info about fix halt default setting
2023-12-14 10:59:30 -05:00
1e0d0e327c
Merge pull request #4004 from akohlmey/collected-small-changes
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Collected small changes and updates
2023-12-13 16:25:16 -05:00
89c5ee7079
Merge pull request #3996 from lafourcadep/snann_slcsa
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Compute sna/atom on fixed number of neighbors and compute slcsa/atom (Supervised Learning Crystal Structure Analysis tool)
2023-12-13 14:36:49 -05:00
37cb1ce30f
Merge branch 'develop' of github.com:lammps/lammps into compute_reaxff_bonds_local
2023-12-13 11:14:45 -07:00
